MMsINC Database Search


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MMsINC code: MMs00449642

Type: Neutral
Formula: C₂₂H₂₁NO₆

SMILES:

O1c2c(ccc(OC(=O)C(NC(OCc3ccccc3)=O)C)c2)C(=CC1=O)CC

InChI:

InChI=1/C22H21NO6/c1-3-16-11-20(24)29-19-12-17(9-10-18(16)19)28-21(25)14(2)23-22(26)27-13-15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H,23,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6169 kcal/mol

Physical Properties
Molecular Weight: 395.411 g/mol	logS: -6.30728	SlogP: 3.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0376856	Sterimol/B1: 3.2422	Sterimol/B2: 4.1171	Sterimol/B3: 4.94234
Sterimol/B4: 5.95381	Sterimol/L: 21.0173

Surface and Volume Properties
Accessible surface: 696.844	Positive charged surface: 407.566	Negative charged surface: 289.278	Volume: 368.75
Hydrophobic surface: 500.293	Hydrophilic surface: 196.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.